Gaussian 09 GINC-KIMIK2021 CBGUSER 000139672 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.98470959999997 0 1 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23526.inp" -scrdir="/scratch/" chk=000139672.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139672 1 2 3 4 5 79 28 19 19 19 78.9183361 27.9769284 18.9984033 18.9984033 18.9984033 3 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 2 2 2 3 4 5 2.2016 1.5974 1.5973 1.5971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 109.5707 109.5522 109.5698 109.3694 109.3794 109.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 3 2 5 4 119.7671 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 21 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2645 LenC2= 550 LenP2D= 2034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 2.34D-02 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.10888 0.14538 0.24587 0.25000 0.25000 0.25002 0.34944 0.51737 0.51763 RFO step: Lambda=-1.63552434D-06 EMin= 1.08879149D-01 1 2 0.00119455 0.00000081 0.00000116 0.00000086 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 4.28599 3.17179 3.17184 3.17240 1.94108 1.94100 1.94140 1.88017 1.87864 1.87862 2.02230 -0.00058 -0.00010 -0.00009 -0.00009 0.00013 0.00013 0.00006 -0.00013 -0.00011 -0.00010 -0.00026 -0.00372 0.00087 0.00088 0.00089 0.00034 0.00034 0.00030 -0.00053 -0.00026 -0.00025 -0.00088 -0.00105 -0.00079 -0.00078 -0.00079 0.00068 0.00067 0.00038 -0.00093 -0.00047 -0.00045 -0.00154 -0.00477 0.00008 0.00010 0.00010 0.00102 0.00101 0.00068 -0.00145 -0.00073 -0.00070 -0.00242 4.28122 3.17187 3.17194 3.17250 1.94210 1.94202 1.94208 1.87871 1.87791 1.87792 2.01989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000582 0.000215 0.002579 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039789e-06 Optimization completed. -- Stationary point found. 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0.00002 0.04568 0.06111 -0.01713 -0.24918 0.23764 0.10303 0.49668 -0.08146 -0.25562 -0.12683 -0.23176 0.13920 0.08720 0.19993 -0.00449 -0.04298 -0.00082 -0.12042 -0.00296 0.04993 -0.00305 -0.11328 -0.00001 0.01435 0.00167 -0.02096 -1.02149 -1.65379 1.62161 -0.08826 -0.01333 -0.10869 0.23853 0.32003 -0.05832 0.22875 0.21546 0.03563 -0.00002 0.00037 -0.00004 0.00000 0.00004 -0.00082 -0.00019 -0.00015 0.02664 0.03898 -0.00420 0.01854 0.09249 0.21760 -0.01343 0.26283 0.01792 0.28413 0.46633 -0.04634 -0.00021 0.30229 0.12451 -0.03487 -0.11968 -0.12839 0.02900 0.13903 -0.01593 -0.04999 0.11467 -0.00325 -0.10794 -0.05593 -0.12831 0.07238 0.08262 0.00154 -0.36030 -0.00882 -0.57509 0.03592 0.00862 0.00019 0.11973 0.01378 0.49005 0.04510 0.07318 0.03791 0.00045 -0.00267 -0.02174 0.01295 -0.06209 0.00109 -0.00425 -0.00004 0.00285 -0.00002 0.00107 -0.00006 0.00000 0.00038 -0.00203 -0.00047 -0.00083 0.08190 0.10393 -0.01127 0.00775 0.27774 0.43125 -0.02912 -0.18190 0.00440 0.16226 -0.35986 0.03379 -0.00526 0.05875 0.01617 -0.00368 -0.21456 0.15642 0.02687 0.11542 -0.03608 -0.10935 -0.13595 0.12906 -0.17288 -0.10197 -0.23500 -0.00261 -0.06436 -0.00207 0.31039 0.01374 -0.25875 0.01838 0.43453 0.00604 -0.55623 -0.05876 -0.01900 0.02276 0.03981 -0.08117 -0.01819 -0.00845 -0.06791 0.02474 0.01162 0.00166 -0.00626 -0.00637 0.00335 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00005 0.00011 -0.00001 0.00098 0.00187 0.00561 0.00010 0.00334 0.01947 0.23293 -0.00201 0.50761 -0.03049 0.01161 0.15727 0.44834 0.00079 -0.01830 -0.06615 -0.00264 0.00168 -0.23406 0.05005 0.09035 -0.03027 -0.00170 0.00155 -0.00208 -0.03781 0.01310 -0.00001 -0.00211 0.07194 0.01616 -0.50630 -0.01584 -0.20101 0.00509 -0.50596 0.04163 -0.42090 -0.00017 0.11132 -0.06808 -0.00093 -0.00021 0.00927 -0.00197 0.00030 0.00013 -0.00518 -0.00140 -0.00007 0.00004 -0.00003 -0.00037 0.00009 0.00000 -0.00048 0.00126 0.00029 0.00000 0.00974 0.01404 -0.00151 0.00062 0.02905 0.08726 -0.00539 0.11131 0.01006 0.15922 0.22649 -0.02251 -0.00010 0.15346 0.06186 -0.01732 -0.09067 -0.08050 0.02275 0.10917 -0.01572 -0.04932 0.06090 -0.08013 -0.09389 -0.00349 -0.00805 -0.09292 -0.11487 -0.00214 0.38955 0.00949 0.87371 -0.05457 -0.04935 -0.00026 -0.13772 -0.01585 -0.91694 -0.15030 -0.24383 -0.04679 0.01344 -0.01116 -0.09066 0.04195 0.29351 -0.00516 0.02017 0.00599 0.00488 -0.00021 -0.00108 -0.00017 0.00000 -0.00286 0.00258 0.00060 0.00147 0.02305 0.04232 -0.00453 -0.00076 0.10592 0.17118 -0.01176 -0.06914 0.00237 0.08368 -0.19048 0.01823 -0.00252 0.03823 0.02276 -0.00577 -0.14447 0.10816 0.03421 0.15563 -0.04209 -0.12869 -0.13992 -0.02476 -0.03604 -0.07384 -0.17122 -0.02956 -0.08963 -0.00113 -0.47583 -0.02001 0.57379 -0.03927 -0.88554 -0.00840 0.97579 0.10376 0.02180 -0.15531 -0.26047 0.51509 -0.08244 -0.02220 -0.17702 0.20912 0.01032 -0.00814 0.03067 0.05130 0.03819 0.00000 -0.00001 0.00000 -0.00025 -0.00003 0.00014 -0.00047 0.00002 0.00028 0.00019 -0.00298 -0.00001 0.00127 0.00878 0.10962 -0.00075 0.25355 -0.01520 0.00334 0.05506 0.21511 0.00050 -0.01298 -0.04739 -0.00179 0.00117 -0.15215 0.03355 0.07863 -0.02678 -0.00173 -0.00032 -0.00045 -0.05900 0.02331 -0.00037 -0.00020 -0.04717 -0.02266 0.68887 0.02722 0.32142 -0.01041 0.70438 -0.06656 0.68228 0.00013 -0.34183 0.20676 0.00606 -0.00098 0.03903 -0.00697 0.00250 0.00015 0.02572 0.00696 0.00061 0.00046 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22090 0.78113 1.04382 1.34941 1.34935 0.27952 0.57417 0.57423 -0.00062 -0.00403 -0.00402 0.74951 1.22063 0.89452 1.08586 0.86567 0.11037 1.97671 1.97536 1.97536 0.00733 0.01047 0.01047 0.48826 0.40633 0.40631 0.15212 0.13435 0.13439 1.13093 0.86151 1.00906 0.95625 1.35077 1.33335 1.26342 0.52531 0.51819 0.46193 1.13093 0.86151 1.00905 0.95625 1.35087 1.33056 1.26615 0.52537 0.51595 0.46409 1.13093 0.86151 1.00905 0.95626 1.35082 1.23122 1.36560 0.52531 0.43592 0.54408 0.6815 -0.0014 0.0003 0.6815 -42.9092 -45.5986 -45.5990 0.0006 0.0016 0.0001 1.7930 -0.8963 -0.8967 0.0006 0.0016 0.0001 -58.0680 5.1013 -0.1949 -16.8691 0.0002 -0.0082 -16.8697 -5.1046 0.1785 0.0020 -443.8118 -157.0730 -157.0711 0.0028 -0.0214 -2.9498 0.0001 0.0770 0.0031 -106.6093 -106.6101 -52.3579 -0.0021 -0.1152 2.9518 0 0 0 0 0 164.98470959999997 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 2.268049 0.000000 3.273590 1.678437 0.000000 3.273528 1.678468 2.711061 0.000000 3.274181 1.678761 2.709787 2.709790 0.000000 3.6215406 1.3674897 1.3671664 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 5 MxSgA2= 5. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2645 LenC2= 544 LenP2D= 2007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 2.56D-02 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -601.980622965651 -601.992699247347 -0.012076281696 -602.111664173273 -0.118964925926 -602.114901728785 -0.003237555512 -602.116248293848 -0.001346565063 -602.116304820714 -0.000056526866 -602.116305209073 -0.000000388359 -602.116305213105 -0.000000004032 -602.116305216023 -0.000000002918 -602.116305216029 -0.000000000006 -602.116305216 10 5.914892403976e+02 -1.888623159739e+03 4.648773786148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474582. IVT= 29711 IEndB= 29711 NGot= 939524096 MDV= 937927051 LenX= 937927051 LenY= 937923129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.68124781e-01 -5.38417514e-04 1.20103398e-04 1 2 3 4 5 35 14 9 9 9 0.022603690 0.000013012 0.000013219 0.042461227 0.000176524 0.000065499 -0.021678074 0.024436556 0.043544124 -0.021681854 0.025484384 -0.043013258 -0.021704990 -0.050110478 -0.000609584 0.050110478 0.027360956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.129705484122 -602.129715512303 -0.000010028181 -602.129719912935 -0.000004400633 -602.129725033606 -0.000005120670 -602.129725063512 -0.000000029906 -602.129725065353 -0.000000001841 -602.129725065734 -0.000000000381 -602.129725065765 -0.000000000031 -602.129725065766 -0.000000000001 -602.129725066 9 5.909244036510e+02 -1.868293175011e+03 4.552097256119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474582. IVT= 29711 IEndB= 29711 NGot= 939524096 MDV= 937927051 LenX= 937927051 LenY= 937923129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.663858 -24.316666 -24.316653 -24.316526 -5.277339 -3.688203 -3.688201 -3.688155 -1.144742 -1.120490 -1.120338 -0.800508 -0.559283 -0.473305 -0.473220 -0.459474 -0.406359 -0.406332 -0.393429 -0.393314 -0.381470 -0.380399 -0.317719 -0.317703 -0.136423 -0.011799 -0.011542 -0.010674 0.044648 0.044664 0.055074 0.210252 0.277964 0.332010 0.332154 0.413932 0.414006 0.418434 0.670826 0.671023 0.792921 0.793049 0.803739 0.831618 0.918550 0.918873 0.946293 1.458864 1.459245 1.771820 4.633251 4.754713 4.755230 5.316220 6.466854 52.776925 52.777018 52.896845 142.628086 92.156998 37.170323 37.170721 37.170582 13.068912 12.105974 12.105991 12.108207 3.680204 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0.43854 0.20939 0.13787 0.00431 0.00837 -0.36123 -0.00542 0.03165 0.01542 0.00047 -0.22191 0.14661 0.00533 0.20237 -0.08948 0.00274 -0.12966 0.12059 -0.11764 -0.24306 -0.00521 -0.04553 -0.00215 0.00868 0.00451 0.29227 0.00806 -0.26503 0.44469 0.00591 0.00518 -0.56926 -0.01153 -0.05229 0.00300 -0.10773 -0.01387 -0.05302 -0.00283 0.01099 0.01115 -0.00600 -0.00006 -0.00755 0.00118 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00086 0.00443 0.00124 0.00009 0.00307 -0.20011 0.00974 0.00241 -0.03892 0.52552 0.14419 -0.00027 0.44922 0.00045 -0.00130 -0.06828 -0.00270 0.00491 -0.23491 0.00304 0.00031 0.03866 -0.00154 0.00146 -0.00145 -0.00138 -0.06359 -0.00262 0.07802 0.00009 -0.50443 0.00073 -0.23550 -0.00806 0.00521 -0.50484 -0.40661 -0.00695 -0.00001 -0.00425 -0.13479 -0.00127 -0.00017 -0.00091 0.00524 0.00013 0.00012 -0.00007 0.00525 -0.00009 0.00001 -0.00003 0.00006 0.00004 -0.00037 -0.00048 0.00019 0.00112 0.00032 0.00993 -0.00048 0.01517 0.00012 0.03189 0.00225 0.10040 -0.09081 0.14654 0.01129 -0.00632 0.22795 -0.00006 0.16759 0.06502 -0.00144 -0.09142 0.13012 0.00160 -0.05868 -0.02737 0.00096 0.03696 -0.07185 -0.09296 0.01463 0.00038 -0.09951 -0.00268 -0.08198 -0.00241 0.42705 -0.01730 0.84747 -0.03802 -0.00015 -0.00008 -0.13157 -0.87006 0.28239 -0.00769 -0.05615 -0.00359 -0.08706 -0.00456 0.05053 0.30059 0.02000 -0.00001 0.00470 0.00514 -0.00019 -0.00022 -0.00016 -0.00095 -0.00250 0.00038 0.00226 0.00138 0.02205 -0.00122 0.03961 0.00020 0.10203 0.00522 0.18515 0.08605 0.07368 0.00253 0.00474 -0.19086 -0.00261 0.02577 0.02278 0.00005 -0.13861 0.17651 0.00455 0.14050 -0.09304 0.00283 -0.12267 -0.05886 0.00821 -0.09563 -0.00146 -0.04625 -0.00059 -0.00721 -0.00584 -0.42418 -0.01504 0.54073 -0.84636 -0.00802 -0.00821 0.94913 0.00643 0.26686 -0.01157 0.50822 -0.08633 -0.16981 -0.00917 0.19353 0.00317 0.02733 0.00025 0.04861 0.03401 0.00000 -0.00014 0.00019 -0.00001 -0.00003 -0.00028 0.00008 0.00002 0.00027 -0.00222 0.00041 0.00000 0.00123 -0.09512 0.00435 0.00099 -0.01934 0.26203 0.05004 -0.00087 0.21634 0.00035 -0.00075 -0.04672 -0.00169 0.00416 -0.15166 0.00209 0.00034 0.04081 -0.00146 -0.00073 0.00007 0.00070 -0.07447 0.00091 -0.05547 -0.00009 0.67437 -0.00142 0.36198 0.01400 -0.00996 0.68861 0.64211 0.01160 -0.00016 0.01322 0.37256 0.00604 -0.00103 -0.00341 0.02580 0.00233 0.00011 0.00030 -0.02380 0.00058 0.00041 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22351 0.78093 1.00412 1.35109 1.35111 0.28544 0.57609 0.57611 -0.00501 -0.00276 -0.00274 0.74955 1.22059 0.89531 1.08552 0.87244 0.17314 1.97466 1.97252 1.97253 0.00859 0.01127 0.01126 0.45730 0.38441 0.38450 0.17027 0.13782 0.13768 1.13101 0.86146 1.01351 0.96114 1.34146 1.32874 1.24380 0.52805 0.52627 0.47878 1.13101 0.86146 1.01351 0.96115 1.34154 1.32539 1.24707 0.52809 0.52439 0.48062 1.13101 0.86146 1.01351 0.96116 1.34137 1.20494 1.36763 0.52808 0.45708 0.54806 Mulliken charges: 1 1 2 3 4 5 Br Si F F F -0.137896 1.380642 -0.414220 -0.414224 -0.414303 0.00000 5.20476688e-01 1.57011113e-03 2.84613680e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3229 0.0040 0.0007 1.3229 -42.8082 -46.0889 -46.0968 -0.0043 0.0010 0.0001 2.1897 -1.0909 -1.0988 -0.0043 0.0010 0.0001 -58.4999 5.3565 -0.2079 -17.5834 -0.0015 -0.0075 -17.5820 -5.3742 0.1869 0.0017 -477.1580 -167.0855 -167.2442 -0.0558 -0.0387 -3.2285 0.0000 0.0611 0.0039 -115.5405 -115.5646 -55.7209 -0.0018 -0.1311 3.1552 0 -602.1297251 6.944E-10 2.797E-4 1.6280188,-0.8110805,-0.8169383,-0.0032173,0.0007278,0.0000724 C01 [X(Br1F3Si1)] 0.5204767 0.0015701 0.0002846 @ -0.000582268 0.000018732 0.000000353 0.000860687 -0.000055277 0.000003257 -0.000121742 -0.000033639 -0.000154812 -0.000122765 -0.000038009 0.000145287 -0.000033912 0.000108194 0.000005916 164.98470959999997 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000139672 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(BrF3Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.98470959999997 0 1 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8243.inp" -scrdir="/scratch/" chk=000139672-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139672 1 2 3 4 5 79 28 19 19 19 78.9183361 27.9769284 18.9984033 18.9984033 18.9984033 3 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000861 0.000280 0.003431 0.001504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.510727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 220.0293220154 59 127 59 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 1.00e+00 60 F 0 0 0 0 0 164.98470959999997 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 2.268049 0.000000 3.273590 1.678438 0.000000 3.273528 1.678467 2.711062 0.000000 3.274180 1.678761 2.709788 2.709789 0.000000 BrF3Si C1 1 C1 1 C1 1 0 0 0 0 0 164.98470959999997 AuxInfo=1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5BrSiFFF/rB:s1;s2;s2;s2;/rC:;;;;; 3.6215401 1.3674899 1.3671664 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2645 LenC2= 544 LenP2D= 2007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 2.56D-02 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -601.979663109249 -601.965328756744 0.014334352505 -602.121959965770 -0.156631209027 -602.126595330532 -0.004635364762 -602.129637061683 -0.003041731151 -602.129723900590 -0.000086838907 -602.129725075075 -0.000001174485 -602.129725149033 -0.000000073958 -602.129725154245 -0.000000005212 -602.129725154262 -0.000000000017 -602.129725154267 -0.000000000004 -602.129725154 11 5.909244037229e+02 -1.868293175500e+03 4.552097246073e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2474792. IVT= 29921 IEndB= 29921 NGot= 2818572288 MDV= 2816975033 LenX= 2816975033 LenY= 2816971111 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572175 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2445037. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.67D-15 5.56D-09 XBig12= 8.01D+01 7.05D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.67D-15 5.56D-09 XBig12= 1.68D+01 1.51D+00. 15 vectors produced by pass 2 Test12= 4.67D-15 5.56D-09 XBig12= 1.74D-01 2.31D-01. 15 vectors produced by pass 3 Test12= 4.67D-15 5.56D-09 XBig12= 1.28D-03 1.38D-02. 15 vectors produced by pass 4 Test12= 4.67D-15 5.56D-09 XBig12= 1.84D-06 4.06D-04. 5 vectors produced by pass 5 Test12= 4.67D-15 5.56D-09 XBig12= 6.40D-10 6.47D-06. 1 vectors produced by pass 6 Test12= 4.67D-15 5.56D-09 XBig12= 7.81D-14 9.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 81 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 32.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.497 0.000 23.107 -0.004 0.000 23.099 91.819 -0.001 36.356 -0.004 0.000 36.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT44.300S 2017-07-15T05:42:00.000+02:00 -65.66386 -24.31666 -24.31665 -24.31653 -5.27734 -3.68820 -3.68820 -3.68816 -1.14474 -1.12049 -1.12034 -0.80051 -0.55928 -0.47330 -0.47322 -0.45947 -0.40636 -0.40633 -0.39343 -0.39331 -0.38147 -0.38040 -0.31772 -0.31770 -0.13642 -0.01180 -0.01154 -0.01067 0.04465 0.04466 0.05507 0.21025 0.27796 0.33201 0.33215 0.41393 0.41401 0.41843 0.67083 0.67102 0.79292 0.79305 0.80374 0.83162 0.91855 0.91887 0.94629 1.45886 1.45925 1.77182 4.63325 4.75471 4.75523 5.31622 6.46685 52.77693 52.77702 52.89684 142.62809 1-A. Mulliken charges: 1 1 2 3 4 5 Br Si F F F -0.137896 1.380642 -0.414218 -0.414226 -0.414303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Si F F F -0.137896 1.380642 -0.414218 -0.414226 -0.414303 0.00000 -5.20475515e-01 -1.10639065e-04 -1.43513798e-03 5.04973735e+01 -3.12949302e-04 2.31073173e+01 -3.77127935e-03 3.30310768e-05 2.30988233e+01 -0.0020 -0.0017 -0.0017 6.2409 7.3194 13.8864 158.2126 158.5481 231.0521 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 158.2126 158.5474 231.0521 262.6470 262.9086 417.1017 732.6396 858.4427 860.2312 20.9450 20.9355 27.3209 20.5810 20.5798 24.9156 21.5325 22.5946 22.6064 0.3089 0.3101 0.8593 0.8365 0.8381 2.5539 6.8097 9.8102 9.8563 1.4140 1.3581 13.9976 28.4200 28.5834 115.9300 174.9860 139.4949 139.7038 35 14 9 9 9 0.00 0.00 0.16 0.00 0.00 -0.22 0.37 0.15 -0.20 0.35 -0.15 -0.20 -0.73 0.00 0.06 0.00 0.16 0.00 0.00 -0.22 0.00 0.63 -0.03 0.16 -0.64 -0.02 -0.15 0.01 -0.29 0.00 0.37 0.00 0.00 -0.02 0.00 0.00 -0.51 -0.15 -0.09 -0.51 0.16 -0.09 -0.50 0.00 0.18 0.00 -0.06 0.00 0.00 0.39 -0.01 -0.11 0.12 0.45 0.12 0.15 -0.43 0.00 -0.62 -0.01 0.00 0.00 -0.06 0.00 0.01 0.39 -0.07 0.44 -0.36 -0.06 -0.43 -0.39 0.13 -0.02 0.39 -0.19 0.00 0.00 0.65 0.00 0.00 -0.06 -0.37 -0.21 -0.06 0.37 -0.21 -0.06 0.00 0.42 -0.04 0.00 0.00 0.52 0.00 0.00 -0.21 0.39 0.22 -0.21 -0.39 0.22 -0.21 0.00 -0.45 0.00 0.00 0.00 0.00 -0.01 0.63 0.11 -0.24 -0.16 0.12 0.25 -0.17 -0.23 0.00 -0.59 0.00 0.00 0.00 0.00 0.63 0.01 0.20 -0.45 -0.25 -0.19 -0.45 0.24 0.00 -0.02 -0.01 298.150 1.00000 1 2 3 4 5 35 14 9 9 9 78.91834 27.97693 18.99840 18.99840 18.99840 163.89047 498.33528 1319.74734 1320.05962 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.17381 0.06563 0.06561 3.62154 1.36749 1.36717 23577.1 227.63 228.11 332.43 377.89 378.27 600.12 1054.10 1235.11 1237.68 0.008980 0.015041 0.015985 -0.022614 -602.120745 -602.114684 -602.113740 -602.152339 9.438 18.341 81.239 0.000 0.000 0.000 0.889 2.981 41.191 0.889 2.981 28.253 7.661 12.379 11.795 1 0.621 1.893 2.571 2 0.621 1.893 2.567 3 0.653 1.794 1.871 4 0.670 1.741 1.644 5 0.670 1.741 1.642 6 0.780 1.433 0.902 0.252252e+11 10.401834 23.951107 0.340689e+15 14.532358 33.461990 0.917062e-03 -3.037601 -6.994336 1 0.127851e+01 0.106704 0.245694 2 0.127568e+01 0.105741 0.243479 3 0.852049e+00 -0.069536 -0.160112 4 0.738550e+00 -0.131620 -0.303067 5 0.737719e+00 -0.132109 -0.304192 6 0.421906e+00 -0.374785 -0.862974 0.123858e+02 1.092922 2.516547 1 0.187280e+01 0.272492 0.627435 2 0.187017e+01 0.271880 0.626028 3 0.148792e+01 0.172580 0.397380 4 0.139188e+01 0.143603 0.330658 5 0.139120e+01 0.143388 0.330163 6 0.115422e+01 0.062289 0.143425 0.100000e+01 0.000000 0.000000 0.824681e+08 7.916286 18.227922 0.333541e+06 5.523149 12.717521 000139672 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3229 -0.0003 -0.0036 1.3229 -44.7650 -46.0968 -46.0889 -0.0001 -0.0078 0.0000 0.8852 -0.4466 -0.4387 -0.0001 -0.0078 0.0000 -38.6510 -0.0093 -5.3654 -16.5087 0.0003 -0.0115 -16.5045 0.0083 5.3758 -0.0001 -446.7281 -167.2444 -167.0807 0.0009 -0.0391 -0.0116 0.0004 -7.1543 0.0000 -114.7680 -114.7453 -55.7232 -0.0004 7.1478 0.0113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -602.1297252 1.08E-9 2.797E-4 0.00898 0.0150407 C01[X(Br1F3Si1)] 0.5204751 0.0015716 0.0002802 -0.6148754 -0.0000764 -0.0001311 0.0000062 -0.2061779 0.0000009 -0.0001151 0.0000008 -0.2061536 2.5763817 0.0001537 0.0002109 0.0002851 1.8578362 -0.0000092 0.0002382 -0.0000086 1.85783 -0.6539808 0.0543593 0.0967215 0.0697161 -0.5030493 -0.0776944 0.1245371 -0.0781364 -0.5978933 -0.6538436 0.0566002 -0.0954224 0.0726217 -0.5068213 0.0799106 -0.1228936 0.0803534 -0.5942571 -0.6536819 -0.1110367 -0.001379 -0.1426289 -0.6417877 -0.0022078 -0.0017666 -0.0022092 -0.4595261 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